Database of Zeolite Structures
 
Framework Type EFN
Powder Diffraction Pattern for EMM-59
Input Parameters
  Wavelength:  or
  2θ range:
  Step size:
  Polarization factor:
  Background:
  Reference peak is
    peak closest to °2θ
    reflection (hkl)
       scaled to
  Intensity axis:
     
Peak shape
  Pseudo-Voigt: (1-n)Gaussian + n Lorentzian
  FWHM = sqrt (U + V tan θ + W tan2θ)
  Mixing parameter (n): %
  Peak range: FWHM
  Peak width:
    set UVW at: U =   V =   W =
    FWHM =
    FWHM =
  FWHM =
   
Select Output
 
List hkl and intensity
List powder pattern
plot powder pattern
Crystal Data
  Space Group: C 1 2/m 1   (# 12)   
  Cell parameters: a = 42.6773 Å b = 20.08562Å c = 15.59108 Å
    α = 90° β = 97.9884° γ = 90 °
  Chemical Formula |(DEMAECp)2| [B5Si119O448]-EFN
DEMAECp = C19H42N2+2 = (cyclopentane-1,1-diyl)bis(N,N-diethyl-N-methylethane-1-aminium
= 2-[1-[2-[diethyl(methyl)azaniumyl]ethyl]cyclopentyl]ethyl-diethyl-methylazanium
SMILES: C1(CCCC1)(C[N](CC)(C)CC)C[N](C)(CC)CC
;Images:  stick or 
  Refinement: 3D Electron diffraction / Rietveld refinement
  Reference: Cho, J., Kapaca, E., Wang, B., Mabon, R., Vroman, H., Zou, X., Burton, A. W. and Willhammar, T.
J. Am. Chem. Soc. , 146, 34916−34923 (2024)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Si1
Si
0.30826 0.57612 0.0346 1 1.516
  Si2
Si
0.30968 0.8112 0.0372 1 1.516
  Si3
Si
0.29125 0.6921 0.1457 1 1.516
  Si4
Si
0.40101 0.92342 0.1909 1 1.516
  Si5
Si
0.38104 0.57616 0.0532 1 1.516
  Si6
Si
0.27649 0.6214 0.8545 1 1.516
  Si7
Si
0.38312 0.80867 0.0616 1 1.516
  Si8
Si
0.40289 0.6887 0.183 1 1.516
  Si9
Si
0.34799 0.7205 0.2846 1 1.516
  Si10
Si
0.46716 0.92349 0.6675 1 1.516
  Si11
Si
0.29304 0.92282 0.1597 1 1.516
  Si12
Si
0.34847 0.876 0.2944 1 1.516
  Si13
Si
0.42737 0.8099 0.728 1 1.516
  Si14
Si
0.46662 0.69268 0.6729 1 1.516
  Si15
Si
0.4627 0.8806 0.3058 1 1.516
  Si16
Si
0.43711 0.7274 0.4866 1 1.516
  Si17
Si
0.3694 0.92478 0.4779 1 1.516
  Si18
Si
0.43955 0.8836 0.4826 1 1.516
  Si19
Si
0.46179 0.7244 0.3121 1 1.516
  Si20
Si
0.36588 0.69548 0.4789 1 1.516
  Si21
Si
0.36407 0.81322 0.6043 1 1.516
  Si22
Si
0.27781 0.7758 0.8564 1 1.516
  Si23
Si
0.42579 0.57633 0.7227 1 1.516
  Si24
Si
0.39255 0.6164 0.8738 1 1.516
  Si25
Si
0.36222 0.57532 0.5986 1 1.516
  Si26
Si
0.39286 0.7711 0.8795 1 1.516
  Si27
Si
0.32989 0.6154 0.7499 1 1.516
  Si28
Si
0.33201 0.7687 0.754 1 1.516
  O26B
O
0.29748 0.7916 0.7758 1 1.516
  O27B
O
0.33938 0.8118 0.6728 1 1.516
  O56B
O
0.35644 0.7846 0.8388 1 1.516
  O60B
O
0.33008 0.69293 0.7264 1 1.516
  O1
O
0.41524 0.8062 0.8196 1 1.161
  O2
O
0.45348 0.7042 0.4049 1 1.161
  O3
O
0.4375 0.9116 0.2291 1 1.161
  O4
O
0.50452 0.6927 0.6992 1 1.161
  O5
O
0.3072 0.5 0.0707 1 1.161
  O6
O
0.29366 0.7524 0.0825 1 1.161
  O7
O
0.3568 0 0.4823 1 1.161
  O8
O
0.41888 0.5858 0.8208 1 1.161
  O9
O
0.29117 0.6216 0.098 1 1.161
  O10
O
0.40051 0.6227 0.1242 1 1.161
  O11
O
0.30342 0.8806 0.082 1 1.161
  O12
O
0.44447 0.8796 0.7181 1 1.161
  O13
O
0.2923 0 0.1348 1 1.161
  O14
O
0.35415 0.6284 0.5232 1 1.161
  O15
O
0.25687 0.6978 0.1791 1 1.161
  O16
O
0.34721 0.6973 0.3823 1 1.161
  O17
O
0.4582 0 0.6829 1 1.161
  O18
O
0.43749 0.6883 0.2388 1 1.161
  O19
O
0.3827 0.5 0.0892 1 1.161
  O20
O
0.34438 0.5987 0.0344 1 1.161
  O21
O
0.45533 0.9038 0.3986 1 1.161
  O22
O
0.4361 0.5 0.7092 1 1.161
  O23
O
0.45455 0.6231 0.707 1 1.161
  O24
O
0.4968 0.9096 0.2905 1 1.161
  O25
O
0.3916 0.8794 0.1052 1 1.161
  O28
O
0.3774 0.6867 0.2482 1 1.161
  O29
O
0.3966 0 0.1602 1 1.161
  O30
O
0.27944 0.6984 0.8739 1 1.161
  O31
O
0.33442 0.5762 0.6613 1 1.161
  O32
O
0.3551 0.759 0.5301 1 1.161
  O33
O
0.3499 0.8877 0.3971 1 1.161
  O34
O
0.37912 0.9082 0.2628 1 1.161
  O35
O
0.40274 0.6933 0.4773 1 1.161
  O36
O
0.39882 0.8072 0.9728 1 1.161
  O37
O
0.45823 0.6981 0.571 1 1.161
  O38
O
0.39476 0.5947 0.6576 1 1.161
  O39
O
0.24059 0.602 0.8192 1 1.161
  O40
O
0.39966 0.7519 0.1223 1 1.161
  O41
O
0.34637 0.7978 0.0391 1 1.161
  O42
O
0.39892 0.801 0.6516 1 1.161
  O43
O
0.3642 0.5 0.5613 1 1.161
  O44
O
0.46224 0.8021 0.2992 1 1.161
  O45
O
0.40651 0.9226 0.4778 1 1.161
  O46
O
0.36107 0.8879 0.5646 1 1.161
  O47
O
0.29651 0.5978 0.779 1 1.161
  O48
O
0.45309 0.7525 0.7234 1 1.161
  O49
O
0.29359 0.8177 0.9374 1 1.161
  O50
O
0.31641 0.6908 0.2298 1 1.161
  O51
O
0.46321 0.9088 0.5662 1 1.161
  O52
O
0.39884 0.6933 0.8906 1 1.161
  O53
O
0.39589 0.5784 0.9654 1 1.161
  O54
O
0.31697 0.9105 0.2479 1 1.161
  O55
O
0.34831 0.7985 0.2757 1 1.161
  O57
O
0.43467 0.8059 0.4905 1 1.161
  O58
O
0.28903 0.5792 0.9393 1 1.161
  O59
O
0.35787 0.5991 0.8253 1 1.161
  C1
C
0.5568 0.538 0.58 0.3247 1.326
  C2
C
0.5297 0.495 0.614 0.3247 1.326
  C3
C
0.5331 0.425 0.571 0.3247 1.326
  C4
C
0.561 0.475 0.578 0.3247 1.326
  C5
C
0.5623 0.51 0.491 0.3247 1.326
  C6
C
0.4959 0.525 0.581 0.3247 1.326
  C7
C
0.4707 0.476 0.539 0.3247 1.326
  N8
N
0.4465 0.504 0.463 0.25 1.326
  C9
C
0.5356 0.489 0.7161 0.3247 1.326
  C10
C
0.506 0.492 0.763 0.3247 1.326
  N11
N
0.5069 0.521 0.8501 0.25 1.326
  C12
C
0.448 0.582 0.463 0.3247 1.326
  C13
C
0.449 0.605 0.368 0.3247 1.326
  C14
C
0.4508 0.542 0.312 0.3247 1.326
  C15
C
0.4559 0.482 0.374 0.3247 1.326
  C16
C
0.5072 0.467 0.922 0.3247 1.326
  C17
C
0.5242 0.501 1.005 0.3247 1.326
  C18
C
0.5405 0.565 0.9754 0.3247 1.326
  C19
C
0.5383 0.561 0.8756 0.3247 1.326
  C20
C
0.411 0.486 0.46 0.3247 1.326
  C21
C
0.3893 0.496 0.373 0.3247 1.326
  C22
C
0.4795 0.569 0.859 0.3247 1.326
  C23
C
0.478 0.597 0.952 0.3247 1.326
  C61
C
0.4501 2.008 0.9254 0.2998 1.326
  C62
C
0.4667 2 1.02 0.2998 1.326
  C63
C
0.4413 2.009 1.08 0.2998 1.326
  C64
C
0.4084 2.01 1.024 0.2998 1.326
  C65
C
0.4136 2.016 0.927 0.2998 1.326
  C66
C
0.49 1.941 1.039 0.2998 1.326
  C67
C
0.483 1.875 0.99 0.2998 1.326
  N68
N
0.4949 1.81 1.032 0.25 1.326
  C69
C
0.4801 2.065 0.984 0.2998 1.326
  C610
C
0.485 2.126 1.043 0.2998 1.326
  N611
N
0.4901 2.194 1.01 0.25 1.326
  C612
C
0.469 1.754 1.026 0.2998 1.326
  C613
C
0.483 1.685 1.005 0.2998 1.326
  C614
C
0.516 1.7 0.979 0.2998 1.326
  C615
C
0.522 1.778 0.986 0.2998 1.326
  C616
C
0.471 2.204 0.917 0.2998 1.326
  C617
C
0.492 2.239 0.856 0.2998 1.326
  C618
C
0.527 2.239 0.905 0.2998 1.326
  C619
C
0.5254 2.202 0.993 0.2998 1.326
  C620
C
0.5084 1.817 1.129 0.2998 1.326
  C621
C
0.4844 1.809 1.196 0.2998 1.326
  C622
C
0.482 2.251 1.066 0.2998 1.326
  C623
C
0.498 2.323 1.048 0.2998 1.326
  C51
C
-0.7302 -0.5216 1.308 0.616 1.326
  C52
C
-0.7536 -0.543 1.3745 0.616 1.326
  C53
C
-0.7471 -0.489 1.4494 0.616 1.326
  C54
C
-0.7223 -0.4377 1.427 0.616 1.326
  C55
C
-0.7076 -0.4663 1.3486 0.616 1.326
  C56
C
-0.7893 -0.54 1.3297 0.616 1.326
  C57
C
-0.7942 -0.5464 1.2293 0.616 1.326
  N58
N
-0.8203 -0.5036 1.1801 0.5 1.326
  C59
C
-0.745 -0.6153 1.411 0.616 1.326
  C510
C
-0.7532 -0.6289 1.5033 0.616 1.326
  N511
N
-0.7609 -0.7011 1.5209 0.5 1.326
  C512
C
-0.8263 -0.4445 1.243 0.616 1.326
  C513
C
-0.8518 -0.469 1.3014 0.616 1.326
  C514
C
-0.8726 -0.52 1.244 0.616 1.326
  C515
C
-0.8525 -0.5422 1.171 0.616 1.326
  C516
C
-0.7319 -0.7343 1.5768 0.616 1.326
  C517
C
-0.747 -0.8007 1.6057 0.616 1.326
  C518
C
-0.7807 -0.778 1.6242 0.616 1.326
  C519
C
-0.783 -0.704 1.592 0.616 1.326
  C520
C
-0.8131 -0.479 1.096 0.616 1.326
  C521
C
-0.7781 -0.481 1.076 0.616 1.326
  C522
C
-0.7745 -0.7408 1.439 0.616 1.326
  C523
C
-0.7591 -0.809 1.425 0.616 1.326


Copyright © 2017 Structure Commission of the International Zeolite Association (IZA-SC)